2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid

C20H19F4NO4 — CID 173169530

IUPAC2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC(=NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h3-9H,2,10-12H2,1H3,(H,26,27)
InChIKeyPBKHNOJELARMJA-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.68
Rot. Bonds9

About 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 173169530) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID173169530
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC(=NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h3-9H,2,10-12H2,1H3,(H,26,27)
InChIKeyPBKHNOJELARMJA-UHFFFAOYSA-N
XLogP4.68
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 141100568
2-[2-fluoro-3-[2-[1-(4-pyridin-2-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 85115675
2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid
CID 141100553
2-[2-fluoro-5-[2-[1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169552
N-[2-(2-methylphenoxy)ethoxy]-1-(4-phenylphenyl)propan-1-imine
CID 173205673
2-[4-chloro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834226
2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834532
2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87833804
2-[3-[2-[(E)-1-(4-pyridin-4-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834088
2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834265
2-[3-[2-[1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169351
2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid
CID 87832987

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (CID 173169530) is 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is CCC(=NOCCOc1cccc(CC(=O)O)c1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is PBKHNOJELARMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-2-16(13-6-8-15(9-7-13)20(22,23)24)25-29-11-10-28-17-5-3-4-14(19(17)21)12-18(26)27/h3-9H,2,10-12H2,1H3,(H,26,27).
What are the key properties of 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?
2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 413.37 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 173169530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).